9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene

C48H56S — CID 158576615

IUPAC9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene
SMILESCCCCCCCCCCc1ccc2c(ccc3c2ccc2c4ccc5c6ccc(CCCCCCCCCC)cc6ccc5c4sc32)c1
InChIInChI=1S/C48H56S/c1-3-5-7-9-11-13-15-17-19-35-21-25-39-37(33-35)23-27-43-41(39)29-31-45-46-32-30-42-40-26-22-36(20-18-16-14-12-10-8-6-4-2)34-38(40)24-28-44(42)48(46)49-47(43)45/h21-34H,3-20H2,1-2H3
InChIKeyHSSVDQZHYSLCIS-UHFFFAOYSA-N
MW665.04 g/mol
LogP16.03
Rot. Bonds18

About 9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene

9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene (PubChem CID 158576615) has the molecular formula C48H56S and a molecular weight of 665.04 g/mol. Its IUPAC name is 9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene.

Molecular Properties

Compound Name9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene
PubChem CID158576615
Molecular FormulaC48H56S
Molecular Weight665.04 g/mol
Exact Mass664.41
IUPAC Name9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene
SMILESCCCCCCCCCCc1ccc2c(ccc3c2ccc2c4ccc5c6ccc(CCCCCCCCCC)cc6ccc5c4sc32)c1
InChIInChI=1S/C48H56S/c1-3-5-7-9-11-13-15-17-19-35-21-25-39-37(33-35)23-27-43-41(39)29-31-45-46-32-30-42-40-26-22-36(20-18-16-14-12-10-8-6-4-2)34-38(40)24-28-44(42)48(46)49-47(43)45/h21-34H,3-20H2,1-2H3
InChIKeyHSSVDQZHYSLCIS-UHFFFAOYSA-N
XLogP16.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.04
LogP ≤ 516.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene with MolForge

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Related Compounds

7,17-dioctyl-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene
CID 132570503
7,19-dibutyl-12,24-dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14(23),15,17(22),18,20-undecaene
CID 102525552
18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 123838982
7,20-dipentylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
CID 58411397
7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411450
17-pentyl-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15(20),16,18-decaene
CID 89117118
9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
CID 58426688
6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene
CID 162784810
9,23-dihexyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 90399887
6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58410984
1-fluoro-7-heptyl-2-(3,4,5-trifluorophenyl)phenanthrene
CID 139884077
8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
CID 140541510

Frequently Asked Questions

What is the IUPAC name of 9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene?
The IUPAC name of 9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene (CID 158576615) is 9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene.
What is the SMILES notation for 9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene?
The canonical SMILES for 9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene is CCCCCCCCCCc1ccc2c(ccc3c2ccc2c4ccc5c6ccc(CCCCCCCCCC)cc6ccc5c4sc32)c1.
What is the InChIKey of 9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene?
The InChIKey is HSSVDQZHYSLCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56S/c1-3-5-7-9-11-13-15-17-19-35-21-25-39-37(33-35)23-27-43-41(39)29-31-45-46-32-30-42-40-26-22-36(20-18-16-14-12-10-8-6-4-2)34-38(40)24-28-44(42)48(46)49-47(43)45/h21-34H,3-20H2,1-2H3.
What are the key properties of 9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene?
9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene has a molecular weight of 665.04 g/mol, XLogP of 16.03, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene is sourced from PubChem (CID 158576615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).